Molecule

ID:10549

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BNO₄
Molecular Mass
237.06004
Exact Mass
237.1172384
Charge
0
InChI
InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-7-5-4-6-8(9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
InChIKey
RMEIKYSECODAHJ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1ccccc1B(O)O
Isomeric Smiles
c1ccc(c(c1)B(O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.459674
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.4239264
LogD (pH = 7.4)
2.3882928
Log P
2.4244
Molar Refractivity
60.8957
Polarizability
24.646269
Polar Surface Area
78.79
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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